5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid

C12H12N2O3 — CID 96599221

IUPAC5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(Cc2ccncc2)c1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-2-10-11(12(15)16)9(14-17-10)7-8-3-5-13-6-4-8/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyCKZMUEFQTVLLHG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.92
Rot. Bonds4

About 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid

5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 96599221) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID96599221
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(Cc2ccncc2)c1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-2-10-11(12(15)16)9(14-17-10)7-8-3-5-13-6-4-8/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyCKZMUEFQTVLLHG-UHFFFAOYSA-N
XLogP1.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-methyl-5-(2-oxo-2-pyridin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 22762089
5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 45156397
2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid
CID 177038682
5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 114058122
4,5-diethyl-1,2-oxazole-3-carboxylic acid
CID 105434054
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
N-[[5-(pyridin-4-ylmethyl)furan-2-yl]methyl]ethanamine
CID 106887414
N-benzyl-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760258
ethane;4-ethylpyridine;methanol
CID 143096814
ethanol;4-ethylpyridine
CID 174816615
3-(1,3-dimethylpyrazol-4-yl)-5-ethyl-1,2-oxazole-4-carboxylic acid
CID 83094155
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid (CID 96599221) is 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid is CCc1onc(Cc2ccncc2)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is CKZMUEFQTVLLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-10-11(12(15)16)9(14-17-10)7-8-3-5-13-6-4-8/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid?
5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 96599221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).